[4-(hydroxymethyl)piperidin-1-yl]-[1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidin-3-yl]methanone

C28H41N3O3 — CID 24950602

About [4-(hydroxymethyl)piperidin-1-yl]-[1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidin-3-yl]methanone

[4-(hydroxymethyl)piperidin-1-yl]-[1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidin-3-yl]methanone (PubChem CID 24950602) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is [4-(hydroxymethyl)piperidin-1-yl]-[1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(hydroxymethyl)piperidin-1-yl]-[1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidin-3-yl]methanone
• PubChem CID: 24950602
• Molecular Formula: C28H41N3O3
• Molecular Weight: 467.65 g/mol
• Exact Mass: 467.31
• IUPAC Name: [4-(hydroxymethyl)piperidin-1-yl]-[1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidin-3-yl]methanone
• SMILES: CC1(C)CC2CC(C)(CN2C(=O)c2ccc(N3CCC(C(=O)N4CCC(CO)CC4)C3)cc2)C1
• InChI: InChI=1S/C28H41N3O3/c1-27(2)14-24-15-28(3,18-27)19-31(24)26(34)21-4-6-23(7-5-21)30-13-10-22(16-30)25(33)29-11-8-20(17-32)9-12-29/h4-7,20,22,24,32H,8-19H2,1-3H3
• InChIKey: CPSLMFQZKSLXSZ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.65
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)piperidin-1-yl]-[1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidin-3-yl]methanone?

The IUPAC name of [4-(hydroxymethyl)piperidin-1-yl]-[1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidin-3-yl]methanone (CID 24950602) is [4-(hydroxymethyl)piperidin-1-yl]-[1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidin-3-yl]methanone.

What is the SMILES notation for [4-(hydroxymethyl)piperidin-1-yl]-[1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidin-3-yl]methanone?

The canonical SMILES for [4-(hydroxymethyl)piperidin-1-yl]-[1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidin-3-yl]methanone is CC1(C)CC2CC(C)(CN2C(=O)c2ccc(N3CCC(C(=O)N4CCC(CO)CC4)C3)cc2)C1.

What is the InChIKey of [4-(hydroxymethyl)piperidin-1-yl]-[1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidin-3-yl]methanone?

The InChIKey is CPSLMFQZKSLXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-27(2)14-24-15-28(3,18-27)19-31(24)26(34)21-4-6-23(7-5-21)30-13-10-22(16-30)25(33)29-11-8-20(17-32)9-12-29/h4-7,20,22,24,32H,8-19H2,1-3H3.

What are the key properties of [4-(hydroxymethyl)piperidin-1-yl]-[1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidin-3-yl]methanone?

[4-(hydroxymethyl)piperidin-1-yl]-[1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidin-3-yl]methanone has a molecular weight of 467.65 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(hydroxymethyl)piperidin-1-yl]-[1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 24950602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).